Self-Organizing Maps of Molecular Descriptors for Sesquiterpene Lactones and Their Application to the Chemotaxonomy of the Asteraceae Family

The Asteraceae, one of the largest families among angiosperms, is chemically characterised by the production of sesquiterpene lactones (SLs). A total of 1,111 SLs, which were extracted from 658 species, 161 genera, 63 subtribes and 15 tribes of Asteraceae, were represented and registered in two dimensions in the SISTEMATX, an in-house software system, and were associated with their botanical sources. The respective 11 block of descriptors: Constitutional, Functional groups, BCUT, Atom-centred, 2D autocorrelations, Topological, Geometrical, RDF, 3D-MoRSE, GETAWAY and WHIM were used as input data to separate the botanical occurrences through self-organising maps. Maps that were generated with each descriptor divided the Asteraceae tribes, with total index values between 66.7% and 83.6%. The analysis of the results shows evident similarities among the Heliantheae, Helenieae and Eupatorieae tribes as well as between the Anthemideae and Inuleae tribes. Those observations are in agreement with systematic classifications that were proposed by Bremer, which use mainly morphological and molecular data, therefore chemical markers partially corroborate with these classifications. The results demonstrate that the atom-centred and RDF descriptors can be used as a tool for taxonomic classification in low hierarchical levels, such as tribes. Descriptors obtained through fragments or by the two-dimensional representation of the SL structures were sufficient to obtain significant results, and better results were not achieved by using descriptors derived from three-dimensional representations of SLs. Such models based on physico-chemical properties can project new design SLs, similar structures from literature or even unreported structures in two-dimensional chemical space. Therefore, the generated SOMs can predict the most probable tribe where a biologically active molecule can be found according Bremer classification.

The importance of neighbourhood size in self organising systems

In recent times, the analysis of SOM (self-organising map) performance has concentrated on optimising the gain decay, rather than the size, form and decay of the neighbourhood function. We propose that the size, form and decay of region size plays a much more significant role in the learning, and especially in the development, of topographic feature maps. In this paper, a biologically-derived SOM model is presented. This model is able to select a single winning neuron and to form Gaussian outputs about this winner, without the need for a meta-level decision-making structure to artificially select a winner and fit a Gaussian output to that winner. Using this model, some fundamental characteristics of the relationship between neighbourhood size and SOM output states are demonstrated.

Neutrophilic, microaerophilic Fe(II)-oxidizing bacteria are ubiquitous in aquatic habitats of a subtropical Australian coastal catchment (ubiquitous FeOB in catchment aquatic habitats)

We examined the abundance and distribution of neutrophilic, microaerophilic Fe(II)-oxidizing bacteria (FeOB) in aquatic habitats of a highly weathered, subtropical coastal catchment where Fe biogeochemistry is of environmental significance. Laboratory cultivation and microscopy indicated that stalked Gallionella and sheathed Leptothrix-like FeOB were present in microbial mats associated with a circumneutral-pH, groundwater seep and streambank surface sediment,whereas unicellular FeOB werewidespread in surface and subsurface waters, including a seep, shallow stream and estuary-adjacent groundwater. Direct Gallionella-specificPCR detected dominant bacterial members related to Sideroxydans paludicola (95% sequence identity, SI) and Gallionella capsiferriformans (96% SI) in the seep microbialmat. TGGE analysis indicated that themost common FeOB in water enrichment cultures were related to S. lithotrophicus (96% SI). The ubiquity of FeOB in Poona catchment aquatic habitats suggests bacterial Fe(II) oxidation is integral to catchment Fe biogeochemistry.

Analysing stillbirth data using dynamic self organizing maps

Even with the presence of modern obstetric care, stillbirth rate seems to stay stagnant or has even risen slightly in countries such as England and has become a significant public health concern [1]. In the light of current medical research, maternal risk factors such as diabetes and hypertensive disease were identified as possible risk factors and are taken into consideration in antenatal care. However, medical practitioners and researchers suspect possible relationships between trends in maternal demographics, antenatal care and pregnancy information of current stillbirth in consideration [2]. Although medical data and knowledge is available appropriate computing techniques to analyze the data may lead to identification of high risk groups. In this paper we use an unsupervised clustering technique called Growing Self organizing Map (GSOM) to analyse the stillbirth data and present patterns which can be important to medical researchers.

Exchange rate forecasting using a combined parametric and nonparametric self-organising modelling approach

Financial prediction has attracted a lot of interest due to the financial implications that the accurate prediction of financial markets can have. A variety of data driven modellingapproaches have been applied but their performance has produced mixed results. In this study we apply both parametric (neural networks with active neurons) and nonparametric (analog complexing) self-organisingmodelling methods for the daily prediction of the exchangerate market. We also propose acombinedapproach where the parametric and nonparametricself-organising methods are combined sequentially, exploiting the advantages of the individual methods with the aim of improving their performance. The combined method is found to produce promising results and to outperform the individual methods when tested with two exchangerates: the American Dollar and the Deutche Mark against the British Pound.

An Extension of Self-Organizing Maps to Categorical Data

Self-organizing maps (SOM) have been recognized as a powerful tool in data exploratoration, especially for the tasks of clustering on high dimensional data. However, clustering on categorical data is still a challenge for SOM. This paper aims to extend standard SOM to handle feature values of categorical type. A batch SOM algorithm (NCSOM) is presented concerning the dissimilarity measure and update method of map evolution for both numeric and categorical features simultaneously.

Using self organizing maps on compositional data

Self-organizing maps (Kohonen 1997) is a type of artificial neural network developed to explore patterns in high-dimensional multivariate data. The conventional version of the algorithm involves the use of Euclidean metric in the process of adaptation of the model vectors, thus rendering in theory a whole methodology incompatible with non-Euclidean geometries. In this contribution we explore the two main aspects of the problem: 1. Whether the conventional approach using Euclidean metric can shed valid results with compositional data. 2. If a modification of the conventional approach replacing vectorial sum and scalar multiplication by the canonical operators in the simplex (i.e. perturbation and powering) can converge to an adequate solution. Preliminary tests showed that both methodologies can be used on compositional data. However, the modified version of the algorithm performs poorer than the conventional version, in particular, when the data is pathological. Moreover, the conventional ap- proach converges faster to a solution, when data is \well-behaved". Key words: Self Organizing Map; Artificial Neural networks; Compositional data

Self-organising neural networks for adaptive control

Self-organizing neural networks have been implemented in a wide range of application areas such as speech processing, image processing, optimization and robotics. Recent variations to the basic model proposed by the authors enable it to order state space using a subset of the input vector and to apply a local adaptation procedure that does not rely on a predefined test duration limit. Both these variations have been incorporated into a new feature map architecture that forms an integral part of an Hybrid Learning System (HLS) based on a genetic-based classifier system. Problems are represented within HLS as objects characterized by environmental features. Objects controlled by the system have preset targets set against a subset of their features. The system's objective is to achieve these targets by evolving a behavioural repertoire that efficiently explores and exploits the problem environment. Feature maps encode two types of knowledge within HLS — long-term memory traces of useful regularities within the environment and the classifier performance data calibrated against an object's feature states and targets. Self-organization of these networks constitutes non-genetic-based (experience-driven) learning within HLS. This paper presents a description of the HLS architecture and an analysis of the modified feature map implementing associative memory. Initial results are presented that demonstrate the behaviour of the system on a simple control task.

Using self-organising feature maps for the control of artificial organisms

Variations on the standard Kohonen feature map can enable an ordering of the map state space by using only a limited subset of the complete input vector. Also it is possible to employ merely a local adaptation procedure to order the map, rather than having to rely on global variables and objectives. Such variations have been included as part of a hybrid learning system (HLS) which has arisen out of a genetic-based classifier system. In the paper a description of the modified feature map is given, which constitutes the HLSs long term memory, and results in the control of a simple maze running task are presented, thereby demonstrating the value of goal related feedback within the overall network.

Recognition and response to human movement contained in motion capture data using the Self Organising Map

Neural Networks have been used successfully for recognition of human gestures in many applications including analysis of motion capture data. This paper investigates the potential for using the same methods for both recognition and synthesising responses in relation to movement contained in motion capture sequences.

A study of children’s musical preference: A data mining approach

Musical preference has long been a research interest in the field of music education, and studies consistently confirm the importance of musical preference in one’s musical learning experiences. However, only a limited number of studies have been focussed on the field of early childhood education (e.g., Hargreaves, North, & Tarrant, 2006; Roulston, 2006). Further, among these limited early childhood studies, few of them discuss children’s musical preference in both the East and the West. There is very limited literature (e.g., Faulkner et al., 2010; Szymanska, 2012) which explores the data by using a data mining approach. This study aims to bridge the research gaps by examining children’s musical preference in Hong Kong and in South Australia by applying a data mining technique – Self Organising Maps (SOM), which is a clustering method that groups similar data objects together. The application of SOM is new in the field of early childhood education and also in the study of children’s musical preference. This paper specifically aims to expand a previous study (Yim & Ebbeck, 2009) by conducting deeper investigations into the existing datasets, for the purpose of uncovering insights that have not been identified through data mining approach.

A combined measure for quantifying and qualifying the topology preservation of growing self-organizing maps

The Self-OrganizingMap (SOM) is a neural network model that performs an ordered projection of a high dimensional input space in a low-dimensional topological structure. The process in which such mapping is formed is defined by the SOM algorithm, which is a competitive, unsupervised and nonparametric method, since it does not make any assumption about the input data distribution. The feature maps provided by this algorithm have been successfully applied for vector quantization, clustering and high dimensional data visualization processes. However, the initialization of the network topology and the selection of the SOM training parameters are two difficult tasks caused by the unknown distribution of the input signals. A misconfiguration of these parameters can generate a feature map of low-quality, so it is necessary to have some measure of the degree of adaptation of the SOM network to the input data model. The topologypreservation is the most common concept used to implement this measure. Several qualitative and quantitative methods have been proposed for measuring the degree of SOM topologypreservation, particularly using Kohonen's model. In this work, two methods for measuring the topologypreservation of the Growing Cell Structures (GCSs) model are proposed: the topographic function and the topology preserving map